Geometry & MOs

Info

ID:	165146
PubChem CID:	74505397
Reduced:	N4O5C27H37 (1)
Stoich.:	A4B5C27D37 (1)
Weight, g/mol:	496.26857
ΔH_f, kcal/mol:	-155.37
Dipole, Da:	4.88
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754585
Charge, e:	0

Chem-info

IUPAC name:

4-hydroxy-N-(3-methoxyphenyl)-3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]azepane-1-carboxamide

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1)NC(=O)N2CCCC(C(C2)NC(=O)C3=CC=C(C=C3)OCC[NH+]4CCCC4)O

DOS

IR

Vibrations